(4R)-N-[2-(2-methoxyethoxy)ethyl]-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide

C31H55NO4 — CID 157174465

About (4R)-N-[2-(2-methoxyethoxy)ethyl]-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide

(4R)-N-[2-(2-methoxyethoxy)ethyl]-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide (PubChem CID 157174465) has the molecular formula C31H55NO4 and a molecular weight of 505.78 g/mol. Its IUPAC name is (4R)-N-[2-(2-methoxyethoxy)ethyl]-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide.

Molecular Properties

• Compound Name: (4R)-N-[2-(2-methoxyethoxy)ethyl]-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
• PubChem CID: 157174465
• Molecular Formula: C31H55NO4
• Molecular Weight: 505.78 g/mol
• Exact Mass: 505.41
• IUPAC Name: (4R)-N-[2-(2-methoxyethoxy)ethyl]-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
• SMILES: COCCOCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC)C[C@@H]4C[C@H](C)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C31H55NO4/c1-21-11-13-30(3)23(19-21)20-27(35-6)29-25-9-8-24(31(25,4)14-12-26(29)30)22(2)7-10-28(33)32-15-16-36-18-17-34-5/h21-27,29H,7-20H2,1-6H3,(H,32,33)/t21-,22-,23+,24-,25+,26+,27-,29+,30+,31-/m1/s1
• InChIKey: OLOQHDBPGFDUIY-PTFROPORSA-N
• XLogP: 6.10
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.78
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[2-(2-methoxyethoxy)ethyl]-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?

The IUPAC name of (4R)-N-[2-(2-methoxyethoxy)ethyl]-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide (CID 157174465) is (4R)-N-[2-(2-methoxyethoxy)ethyl]-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide.

What is the SMILES notation for (4R)-N-[2-(2-methoxyethoxy)ethyl]-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?

The canonical SMILES for (4R)-N-[2-(2-methoxyethoxy)ethyl]-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide is COCCOCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC)C[C@@H]4C[C@H](C)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (4R)-N-[2-(2-methoxyethoxy)ethyl]-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?

The InChIKey is OLOQHDBPGFDUIY-PTFROPORSA-N. The full InChI is InChI=1S/C31H55NO4/c1-21-11-13-30(3)23(19-21)20-27(35-6)29-25-9-8-24(31(25,4)14-12-26(29)30)22(2)7-10-28(33)32-15-16-36-18-17-34-5/h21-27,29H,7-20H2,1-6H3,(H,32,33)/t21-,22-,23+,24-,25+,26+,27-,29+,30+,31-/m1/s1.

What are the key properties of (4R)-N-[2-(2-methoxyethoxy)ethyl]-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?

(4R)-N-[2-(2-methoxyethoxy)ethyl]-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide has a molecular weight of 505.78 g/mol, XLogP of 6.10, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[2-(2-methoxyethoxy)ethyl]-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide is sourced from PubChem (CID 157174465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).